4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid

C19H24N4O6S — CID 101419095

IUPAC4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
SMILESCN(CCCCCCO)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O6S/c1-22(12-4-2-3-5-13-24)16-8-6-15(7-9-16)20-21-18-11-10-17(30(27,28)29)14-19(18)23(25)26/h6-11,14,24H,2-5,12-13H2,1H3,(H,27,28,29)/b21-20+
InChIKeyWTSWGVOXNFLVJN-QZQOTICOSA-N
MW436.49 g/mol
LogP4.25
Rot. Bonds11

About 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid

4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid (PubChem CID 101419095) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
PubChem CID101419095
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
SMILESCN(CCCCCCO)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H24N4O6S/c1-22(12-4-2-3-5-13-24)16-8-6-15(7-9-16)20-21-18-11-10-17(30(27,28)29)14-19(18)23(25)26/h6-11,14,24H,2-5,12-13H2,1H3,(H,27,28,29)/b21-20+
InChIKeyWTSWGVOXNFLVJN-QZQOTICOSA-N
XLogP4.25
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid (CID 101419095) is 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid is CN(CCCCCCO)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid?
The InChIKey is WTSWGVOXNFLVJN-QZQOTICOSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-22(12-4-2-3-5-13-24)16-8-6-15(7-9-16)20-21-18-11-10-17(30(27,28)29)14-19(18)23(25)26/h6-11,14,24H,2-5,12-13H2,1H3,(H,27,28,29)/b21-20+.
What are the key properties of 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid?
4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid has a molecular weight of 436.49 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 101419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).